(3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

C14H14O4 — CID 91752694

IUPAC(3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESO=C1C[C@H]2[C@H](CCc3ccccc3)OC(=O)[C@H]2O1
InChIInChI=1S/C14H14O4/c15-12-8-10-11(17-14(16)13(10)18-12)7-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11-,13-/m0/s1
InChIKeyJPDNKTJUDXVCLT-GVXVVHGQSA-N
MW246.26 g/mol
LogP1.48
Rot. Bonds3

About (3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

(3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (PubChem CID 91752694) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
PubChem CID91752694
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESO=C1C[C@H]2[C@H](CCc3ccccc3)OC(=O)[C@H]2O1
InChIInChI=1S/C14H14O4/c15-12-8-10-11(17-14(16)13(10)18-12)7-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11-,13-/m0/s1
InChIKeyJPDNKTJUDXVCLT-GVXVVHGQSA-N
XLogP1.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (CID 91752694) is (3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is O=C1C[C@H]2[C@H](CCc3ccccc3)OC(=O)[C@H]2O1.
What is the InChIKey of (3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The InChIKey is JPDNKTJUDXVCLT-GVXVVHGQSA-N. The full InChI is InChI=1S/C14H14O4/c15-12-8-10-11(17-14(16)13(10)18-12)7-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11-,13-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
(3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione has a molecular weight of 246.26 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-(2-phenylethyl)-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is sourced from PubChem (CID 91752694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).